CNP0422382.0

methyl 4-[3-[3-ethyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxo-but-2-enyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
1.80
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
760.27898
Mol. Formula
C34H48O19

Representations

Molecular details

COCONUT id
CNP0422382.0
Name
-
IUPAC name
methyl 4-[3-[3-ethyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxo-but-2-enyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate
InChI
InChI=1S/C34H48O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5,7,9,12-13,15-17,20-28,31-34,36-43H,1,6,8,10-11H2,2-4H3
InChIKey
CAELOIFHVJODRT-UHFFFAOYSA-N
Canonical SMILES (RDKit)
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=C(C=O)C1C(C(=O)OC)=COC(OC2OC(CO)C(O)C(O)C2O)C1CC
Murcko Framework
O1C=CC(C=CCC2C=COC(OC3OCCCC3)C2)CC1OC4OCCCC4
Synonyms
  • methyl (4S,5R,6R)-4-[(2Z)-4-[(2S,3S,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-1-oxobut-2-en-2-yl]-5-ethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-

Chemical classification

NP Classification

References

Citations

No citations

Collections

Supernatural3

SuperNatural 3.0 is a freely accessible database of natural products and their derivatives, offering a comprehensive resource for researchers and professionals in various fields. Natural products, which are chemical compounds produced by living organisms, have been integral to medicine and healing for millennia and continue to be a crucial source of potential therapeutic agents. The database provides detailed structural and physicochemical information on a vast array of natural compounds, along with data on pathways, mechanisms of action, toxicity, and vendor information where available. SuperNatural 3.0 also includes predictions for drug-like chemical spaces targeting specific diseases and body systems, enhancing its utility in drug discovery efforts. Additionally, the database incorporates predictions for potential sweetness profiles of compounds, addressing the growing demand for natural food ingredients. This valuable resource is available without any registration requirements, facilitating easy access for users worldwide via the provided web address. License: No Licensing information (Cite paper).

10.71606/coconut.cnpc0063

TCMDB-Taiwan (Traditional Chinese Medicine database)

TCM Database@Taiwan is a groundbreaking resource in the field of computer-aided drug design, focusing on traditional Chinese medicine. This free, web-based database addresses the previous lack of a comprehensive 3D small molecular structure database for TCM compounds. It contains a vast collection of pure compounds isolated from TCM ingredients, offering both 2D and 3D formats for download and virtual screening. The database features advanced search options, allowing users to query based on molecular properties, substructures, TCM ingredients, and classifications. Developed through extensive volunteer efforts over several years, TCM Database@Taiwan represents a significant step towards modernizing traditional Chinese medicine. It provides researchers worldwide with easy access to a wealth of TCM compound information, facilitating the discovery of novel lead compounds and advancing the integration of traditional Chinese medicine with modern pharmaceutical research methods. License: Traditional Chinese Medicine Database @ Taiwan Copyright © 2010 All Rights Reserved.

10.71606/coconut.cnpc0045

Super Natural II

Super Natural II is a comprehensive natural product database that serves as a valuable resource for drug discovery and development. This updated version significantly expands upon its predecessor, offering a vast collection of natural compounds along with their structural and physicochemical properties. The database facilitates the exploration of topological pharmacophore patterns shared between natural products and commercial drugs, contributing to a deeper understanding of their potential therapeutic applications. Super Natural II provides users with advanced search capabilities, including template-based similarity searches and substructure queries. Additionally, it offers predicted toxicity information for many compounds and includes vendor details for easy sourcing. The database also integrates pathway information related to the synthesis and degradation of natural products, as well as insights into their mechanisms of action compared to structurally similar drugs and their target proteins. By consolidating this wealth of information into a freely accessible platform, Super Natural II addresses the challenges of scattered or restricted natural product data, supporting researchers in their quest for novel drug candidates inspired by nature. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0044

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C34H48O19
  • Mol. Weight 760.27898
  • Total atom number : 101
  • Heavy atom number : 53
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 14
  • Minimal number of rings : 4
  • Formal Charge : 101
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.80
  • Alogp : -2.98
  • TopoPSA : 286.89
  • Fsp3 : 0.68
  • Hydrogen Bond Acceptor Count : 19
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 19
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
Report this compound
Request changes to this page

This website requires cookies, and the limited processing of your personal data in order to function. By using the site you are agreeing to this as outlined in our Privacy Notice and Terms of Use.